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| 內容簡介： |
本教材的内容包括前言、紫外光谱、红外光谱、核磁共振、质谱、X-射线单晶衍射、综合解析六部分内容。
本教材采用理论与实例相结合的模式，安排了较多的科研实例。通过本教材的学习，学生可掌握各种波谱方法的原理、应用领域和优缺点，并掌握综合运用多种谱学手段来解析有机化合物分子结构的一般程序。
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| 關於作者： |
江仁望，暨南大学，教授，有机化合物光谱解析 2008- 现在，药学及中药学专业本科生，30学时 暨南大学
有机化合物光谱解析（全英） 2008- 现在，国际药学专利本科生，30学时 暨南大学
有机化合物光谱分析 2008- 现在，研究生，30学时暨南大学
药学英语2008-2014，药学、中药学、国际药学专业本科生，32学时暨南大学江仁望，暨南大学，教授，有机化合物光谱解析 2008- 现在，药学及中药学专业本科生，30学时 暨南大学
有机化合物光谱解析（全英） 2008- 现在，国际药学专利本科生，30学时 暨南大学
有机化合物光谱分析 2008- 现在，研究生，30学时
暨南大学
药学英语2008-2014，药学、中药学、国际药学专业本科生，32学时
暨南大学
江仁望教授于2008年3月加入暨南大学药学院，他依托中药及天然药物研究团队开展教学与科研工作。入职以后，他承担了药学英语及有机化合物光谱解析等本科及研究生课程的教学工作，申请并获得了国家自然科学基金、广东省科技重大专项、广州市协同创新重大专项等项目10余项，在Journal of Natural Products,
Phytochemistry, Tetrahedron, Tetrahedron Letters, Bioorganic and Medicinal
Chemistry等本学科主流的SCI期刊发表论文SCI论文100余篇，申请发明专利9项，其中7项获得授权，他是本科教学团队核心成员。
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| 目錄：
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Chapter 1 Introduction of Spectroscopy1
1.1Introduction of Electromagnetic Radiation1
1.1.1Electromagnetic Spectrum1
1.1.2Interaction with Electromagnetic Wave3
1.1.3Wavelength（），Frequency（）and Energy（E）5
1.2Major Spectroscopic Techniques6
1.2.1Absorption Spectrum6
1.2.2Diffraction6
1.2.3Molecular and Fragment Spectrum6
References8
Problems8
Chapter 2 Ultraviolet and Visible Spectroscopy10
2.1Introductions of Ultraviolet and Visible Spectroscopy10
2.2Principles of Ultraviolet and Visible Spectroscopy11
2.3Presentation of Ultraviolet and Visible Spectrum13
2.4Terms Describing UV Absorptions14
2.5Classification of Adsorption Bands16
2.6The Main Influencing Factors of the Maximum Wavelength17
2.6.1Conjugation Effect17
2.6.2Steric Effect19
2.6.3The Polarity of the Solvent20
2.6.4The pH of the Solution21
2.7Solvent21
2.8Relationship Between Molecular Structure and UV Spectrum22
2.8.1Saturated Hydrocarbon Compounds22
2.8.2The Simplest Unsaturated Compounds23
2.8.3The Conjugated Alkenes24
2.8.4The Conjugated Unsaturated Carbonyl Compounds25
2.8.5Aromatic Compounds27
2.9Application of UV Spectroscopy30
2.9.1Rules of Identification of Organic Compounds by UV Spectrum30
2.9.2Identification of Isomer31
References32
Problems32
Chapter 3 Infrared Spectroscopy34
3.1Introductions of Infrared Spectroscopy34
3.1.1The Representation Method of Infrared Spectrum34
3.1.2Development of IR Spectroscopy35
3.2Basic Principle of Infrared Spectrum37
3.2.1Classical Harmonic Oscillator37
3.2.2Quantum Mechanical Harmonic Oscillator39
3.2.3Degrees of Freedom41
3.2.4Modes of Atomic Vibrations42
3.2.5Certain Terms43
3.2.6Factors Affecting Absorption Intensity44
3.2.7Important Regions in IR Spectra46
3.3Characteristic Group Absorptions of Organic Compounds47
3.3.1Alkanes47
3.3.2Alkenes47
3.3.3Alkynes49
3.3.4Aromatic Hydrocarbons50
3.3.5Alcohols，Phenols，and
Ethers50
3.3.6Carbonyl Groups53
3.3.7Carboxylic Amide57
3.3.8Other Nitrogen Containing Compounds58
3.4Interpretation of IR Spectra59
References60
Problems61
Chapter 4 Mass Spectrometry64
4.1Introduction64
4.1.1Principles64
4.1.2Instrumentation65
4.2Ionization Methods66
4.2.1Electron Ionization67
4.2.2Chemical Ionization68
4.2.3Electrospray Ionization69
4.2.4Atmospheric Pressure Chemical Ionization70
4.2.5Field Desorption Ionization70
4.2.6Fast Atom Bombardment Ionization71
4.2.7Matrix-Assisted Laser Desorption Ionization71
4.3Mass Analysers73
4.3.1Magnetic Sector Mass Spectrometers74
4.3.2Quadrupole Mass Spectrometers75
4.3.3Ion Trap Mass Spectrometers76
4.3.4Time-of-Flight Mass Spectrometers77
4.3.5Tandem Mass Spectrometers77
4.4Base Peak，Molecular Ions，Fragment
Ions and Metastable Ions78
4.4.1Base Peak78
4.4.2Molecular Ions79
4.4.3Fragment Ions79
4.4.4Metastable Ions79
4.5Recognition of the Molecular Ion Peak80
4.6Determination of a Molecular Formula81
4.7Fragmentation 83
4.7.1Representation of Fragmentation Processes83
4.7.2Simple Cleavage83
4.8Rearrangements85
4.9Fragmentation Modes of Various Classes of Organic Compounds86
4.9.1Hydrocarbons86
4.9.2Hydroxy Compounds89
4.9.3Ethers92
4.9.4Ketones93
4.9.5Aldehydes94
4.9.6Carboxylic Acids94
4.9.7Carboxylic Esters95
4.9.8Amines96
4.9.9Amides98
References98
Problems99
Chapter 5 Nuclear Magnetic Resonance Spectroscopy101
5.1Introductions of Nuclear Magnetic Resonance101
5.2Principal of Nuclear Magnetic Resonance103
5.31H NMR Spectroscopy105
5.3.1Acquisition of 1H NMR Spectroscopy105
5.3.2Chemical Shift108
5.3.3Integration Signal Strength111
5.3.4Factors Influencing the Chemical Shifts112
5.3.5Coupling Constants Spin-Spin Interactions116
5.413C NMR Spectroscopy122
5.4.1Broadband Decoupled 13C Spectrum122
5.4.2DEPT 13C NMR Spectrum126
5.5Two-Dimensional NMR126
5.6Solid State NMR128
5.6.1Introduction of Solid State NMR128
5.6.2Application of Solid-State NMR in Pharmaceutical Polymorphism130
References132
Problems133
Chapter 6 Single Crystal X-ray Crystallography136
6.1Introductions of X-ray Crystallography136
6.2Crystal and Amorphous Solid137
6.2.1Single Crystal, Non-crystal, Twin Crystal and Powder Crystal139
6.2.2Crystal Properties140
6.2.3Symmetry in Crystals140
6.2.4Crystal Growth144
6.3Discovery and Properties of X-ray148
6.3.1Discovery of X-ray148
6.3.2X-ray Properties150
6.4Diffraction of X-ray by Crystals150
6.4.1Laue Experiment150
6.4.2Brag Equation151
6.4.3Principle of Single Crystal X-ray Diffraction153
6.4.4X-ray Diffraction Data Collection154
6.5Calculations of Electronic Density Map156
6.6The Procedures for Crystal Structure Determination158
6.7Applications of Single Crystal X-ray Crystallography in Drug Discovery and
Development160
6.8Summary165
References165
Problems165
Chapter 7 Integrated Spectroscopic Analysis169
7.1Introduction169
7.2General Procedures169
7.3Examples170
7.3.1Compound A170
7.3.2Compound B173
7.3.3Compound C176
7.3.4Compound D180
References185
Problems185
Answer to Problems189
Index198
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| 內容試閱：
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The structural characterization of organic
compounds is a means of understanding the materials at the molecular
level.Structures determine the functions of materials.So structural analysis is
an important part of organic chemistry.In the past, the chemical method was
mainly used to determine the structure of organic compounds; however, it took a
long time.For example, though morphine was isolated from opium in 1805 by a
German scientist Friedrich, its structure was identified in 1952 by classic
chemical analysis.In 1820, quinine was isolated from cinchona by French
researchers Pierre and Joseph; however, extensive and classic chemical studies
led to elucidation of the structure of quinine in 1944.The shortcomings of
traditional chemical methods include less accurate, a long time, and a large
amount of materials several grams.
With the development of modern sciences, techniques, e.g.Ultraviolet-visible
spectroscopy UV, infrared spectroscopy IR, and nuclear magnetic resonance
NMR based on the interactions between molecules with individual
electromagnetic wave were developed.Another spectrum, mass spectrometry, though
it is a fragmentation spectrum of the molecule, it can provide molecular weight
and fragmentation information, and assist the structural determination of
organic compound.These modern spectral methods provide very accurate and rich
structural information.It takes less time and only need a small amount of
materials about 10 mg to finish the structure determinations.
In most books of organic structural analysis, single-crystal X-ray diffraction
is not included.X-ray crystallography is a technique used for determining the
three dimensional structures of compounds through the diffraction of X-ray by
single crystals.Though it is not a typical spectral method, it is widely used
in structural analysis, especially structures with new carbon
skeletons.Furthermore, it can provide detailed conformation and configuration
information.Thus, this approach is also included in this book.
The book provides comprehensive knowledge of structural analysis of organic
compounds.It is divided into seven parts.The first part is the general
introduction of spectral analysis, the second to the sixth parts introduce the
principles and applications of UV-Vis Spectroscopy, Infrared Spectroscopy, Mass
Spectrometry, Nuclear Magnetic Resonance and Single Crystal X-ray Diffraction,
and the last chapter is comprehensive analysis of organic compounds.
Thought of compiling
1）During the past several
decades, techniques including Ultraviolet-visible spectroscopy UV, Infrared
spectroscopy IR, Mass spectrometry MS, nuclear magnetic resonance NMR and
X-ray diffraction X-ray have been used as the dominant methods for the
characterization of chemical structures of organic compounds.The aim of this
book is to provide a comprehensive and contemporary introduction to the
principals of these diverse and fascinating techniques and their applications
in structural analysis.All readers will be trained in interpreting individual
spectra and sets of spectra obtained by different methods.Its convenient and rapid to elucidate most of structures of organic
compounds using the complementary information from the five types of
approaches.
2）Each chapter is accompanied by a large number of
exercises and the corresponding answers are listed in the appendix.The practice
of these exercises can deepen the understanding of the knowledge in each
chapter.
3 Key references were provided so that the readers can further explore the
terminology ad concept listed in this book.
4）This book is mainly in English.However, all the key
terms of terminology in annotated in Chinese, and the captions of the Figures
and Tables are put in both English and Chinese.It is convenient for the
beginners to understand the contents of this book.
Target readership
1）The book is very informative, and is suitable for
undergraduates and graduate students majoring in pharmacy, chemistry and
chemical engineering.It can also be used by teachers engaged in pharmacy and
chemistry.
2）This book provides a detailed introduction of the
major technologies in the field of organic structural analysis in English.It is
very useful for the students planning to further their studies in overseas and
to publish papers regarding organic structural analysis in international
journals.
Suggestions when using this textbook
This textbook provides a comprehensive introduction to UV-VIS, IR, MS, NMR 1H
NMR, 13C NMR, 2D, solid state and X-ray diffraction.First, students are
required to learn the basic principles of these technologies, to grasp the
structural information that each technology can provide, and to learn to use a
combination of these techniques to identify structures of unknown
compounds.Among them, the structural information provided by each technology is
the focus, and the basic principle is most difficult part.Secondly, the content
of the spectral analysis course is relatively abstract.It is difficult for
students to understand the principle of each technique and the corresponding
instruments.All beginners will feel boring and difficult to understand.It is
recommended that readers actively participate in the corresponding experimental
classes or go to the corresponding lab when studying this textbook.Through
visiting and learning in the experimental class or lab, the readers will gain a
basic idea about the generation process of these spectra, and establish a
reasonable link between theory and practice.Again, the textbook should be read
and prepared before class.During the class, the readers need to listen to the
teachers explanation carefully.After the class, the
readers should review the textbook again with the help of the teachers courseware.
Learning method
The textbook Structural Analysis of Organic Compounds includes many contents.In order to achieve the expected learning
results, readers are recommended to use the following methods：
1 Step by step
This textbook is divided into seven chapters.When you study each chapter, first
look at the catalogue and find out what is included in this chapter.Then open
the textbook and quickly browse the contents of this chapter, and then read
carefully to master the contents.
2 Consolidate the foundation
The textbook Structural Analysis of Organic Compounds is difficult.If there is no relevant foundation, it is difficult to
understand the principals, especially some professional terminologies, and it
will affect the progress of learning.Therefore, before the textbook is
previewed, readers should be given appropriate basic learning according to
their own situation, especially the knowledge of organic chemistry.
3 Keep writing notes
It is good to keep writing notes when you read.Notes can help readers to grasp
the key points, understand the content, and greatly improve learning
efficiency.
4 Do exercises
During the course of learning this course, you can use the exercises in the
textbook to test after the completion of a chapter.
This textbook is used for teaching and learning only.Due to the rush of time
and limited editorial level, the mistakes are inevitable, please inform me when
you have corrections.
Editor： Ren-Wang Jiang
In Jinan University
Nov.2018
有机化合物的结构表征是在分子水平上认识物质的一种手段。 结构决定功能，故结构分析是有机化学的重要组成部分。 在过去，主要用化学方法来确定有机化合物的结构，但这种方法耗时很长。
例如，德国科学家Friedrich在1805年从鸦片中分离出吗啡，但其结构在1952年通过经典化学分析才得以确定。 1820年，法国研究人员Pierre和Joseph从金鸡纳中分离出奎宁，然而，直到1944年，奎宁的结构通过化学方法才得以阐明。传统化学方法的缺点包括准确度低， 耗时很长，并且需要大量的材料（克级）。
随着现代科学技术的发展， 基于分子与电磁波之间相互作用的波谱技术，例如，紫外（UV）、红外（IR）和核磁共振（NMR）等得到迅速发展，另一种波谱质谱，虽然它是分子的碎片谱，但也可以提供分子量和片段信息，并且有助于有机化合物的结构测定。
这些现代波谱方法能提供非常准确和丰富的结构信息。 这些现代结构分析技术需时短，耗费少量材料（约10mg）即可完成结构测定。
大多数有机结构分析教材都不介绍单晶X射线衍射。 X射线晶体学是通过单晶对X射线的衍射效应来测定化合物三维结构的方法。 虽然它不是典型的波谱方法，但它广泛地用于结构分析，特别是具有新颖碳骨架的化合物。并且，这种方法可提供详细的构型和构象方面的信息。
因此，这种方法也在本书中进行了介绍。
编写思路
1）在过去的几十年中，包括UV、IR、MS、NMR和XRD在内的多种技术已被用作表征有机化合物化学结构的主要方法。
本书详细介绍了这些技术的原理及其在有机分子结构分析中的应用。 通过学习，读者将在单个波谱及多谱联用方面得到提高。上述五种技术的相互补充，可以方便快速地阐明大多数有机化合物的结构。
2）每章后都附有大量习题，相应答案列于书后。 这些习题可以加深对每章知识的理解。
3）每章后列出了关键的参考文献，以便读者可以进一步探索本书中列出的专业术语。
4）本书主要用英文表述。 但是，所有的关键名词术语都用中文进行注释，图片和表格的标题都同时用英文和中文表述，以便初学者可以方便地理解本书的内容。
目标读者
1）本书内容丰富，适合药学、化学和化学工程专业的本科生和研究生使用，也适合从事药学和化学教学工作的教师使用。
2）本书用英文详细介绍了有机化合物结构分析的主要技术，对于有志于国外继续深造的学生，以及计划在国际期刊上发表有机结构分析论文的学生非常有用。
使用建议
本教材全面介绍了紫外-可见吸收光谱UV-VIS、红外光谱IR、质谱MS、核磁共振1H
NMR、13C NMR、二维、固态 和X射线衍射技术。首先，要求学生学习这些技术的基本原理，掌握各种技术能提供的结构信息，并学会综合利用多种技术对未知化合物进行结构鉴定。其中，各种技术可提供的结构信息为重点，而其基本原理为难点。其次，有机化合物结构分析的课程内容比较抽象，学生对各种波谱的产生原理及仪器构造难以理解，初学者容易感到枯燥难懂，建议学生在学习本教材时，积极参加相应的实验课，或去相应的波谱学实验室参观学习，在实验课或参观中实地考察各种图谱的产生过程，做到理论与实践的结合。再次，学生应在课前预习教材，在课中认真听取老师的讲解，在课后，对照老师的课件，及时复习教材。
学习方法
有机化合物结构分析的内容多，任务重。为了达到预期的学习效果，推荐学生们采用以下方法：
1）分步学习、提高效率
本教材分为七章，每章学习时，先看看目录，了解这一章包含哪些内容；然后翻开教材，快速浏览这一章的内容，做到心中有数；最后开始精读教材，掌握内容。
2）夯实基础、加深理解
有机化合物结构分析教材的难度高，如果没有相关基础，读起来抽象难懂。特别是一些专业词汇，如果弄不明白的话，很影响学习进度。所以在教材预习之前，请学生根据自己的情况，适当进行基础学习，特别是要补充有机化学知识。
3）勤写笔记、事半功倍
不动笔墨不读书，记笔记可帮助我们抓住要点，便于理解，也有助于后期复习，极大提高学习效率。
4）勤做习题、适当检验
在有机化合物结构分析课程学习的过程中，必要的检测还是需要的。可以利用教材里的习题，在一个章节内容学习完成后进行检验，以判定对内容的掌握情况。
本教材仅用于教学目的。由于时间仓促且编者水平有限，书中疏漏和不妥之处在所难免，敬请读者指正，以便再版时补充修正。
江仁望
于暨南大学
2018年11月
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